N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 844786
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: n1(nnnc1)c1ccc(C(=O)NCCc2nc3c([nH]2)cccc3C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H17N7O/c1-12-3-2-4-15-17(12)22-16(21-15)9-10-19-18(26)13-5-7-14(8-6-13)25-11-20-23-24-25/h2-8,11H,9-10H2,1H3,(H,19,26)(H,21,22)
• InChIKey: ZDERPAZPXWAPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5378557
• LogD (pH = 7.4): 1.9112616
• Log P: 1.9193184
• Molar Refractivity: 99.5587 cm^3
• Polarizability: 37.844448 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -3.25
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5